Compound Detail

CHEMBL5789652

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CC[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5789652
Phase	Preclinical
Structure Type	MOL
InChI Key	ZWEJBXXYQYTACR-STQMWFEESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.4

MW (Da)

2.21

ALogP

HBA

HBD

111.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 8 meas. best 10.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	10.32	10.32	0.0	1
Unchecked CHEMBL612545	Ki	10.32	10.32	0.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	7.76	7.69	17.5	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	7.76	7.69	17.5	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	6.88	6.88	132.0	1
Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437	Ki	6.88	6.88	132.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.048	nM	10.32	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	0.048	nM	10.32	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	17.5	nM	7.76	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	17.5	nM	7.76	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	23.7	nM	7.62	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	23.7	nM	7.62	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-
Phosphatidylinositol 3-kinase regulatory subunit beta	Ki	=	132.0	nM	6.88	p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	132.0	nM	6.88	Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b...	-

Data from ChEMBL 36 via Core Engine